3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanamide

• ChemBase编号: 594577
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)CCn2c(nnn2)CN2CCOCC2)CC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C19H28N6O2/c26-18(20-12-14-11-15-1-2-16(14)19(15)4-5-19)3-6-25-17(21-22-23-25)13-24-7-9-27-10-8-24/h1-2,14-16H,3-13H2,(H,20,26)/t14-,15-,16-/m1/s1
• InChIKey: XZOOAXXQMANEFC-BZUAXINKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanamide
• IUPAC传统名: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]propanamide
• 别名: 3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.506215
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22969328
• LogD (pH = 7.4): -0.17874034
• Log P: -0.17805047
• 摩尔折射率: 114.7588 cm^3
• 极化性: 38.847565 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.48
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7