N-cyclohexyl-3-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}propanamide

• ChemBase编号: 635380
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNCCC(=O)NC2CCCCC2)CC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C19H30N2O/c22-18(21-16-4-2-1-3-5-16)8-11-20-13-14-12-15-6-7-17(14)19(15)9-10-19/h6-7,14-17,20H,1-5,8-13H2,(H,21,22)/t14-,15-,17-/m1/s1
• InChIKey: PMUIXOGSYRXQSQ-BFYDXBDKSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}propanamide
• 别名: N-cyclohexyl-3-{[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 16.06294
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.9453693
• LogD (pH = 7.4): -0.3411294
• Log P: 2.279567
• 摩尔折射率: 89.9876 cm^3
• 极化性: 35.307995 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.17
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6