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

• ChemBase编号: 704400
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)CCc2c(n(nc2C)C)C)CC1
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C19H27N3O/c1-12-16(13(2)22(3)21-12)5-7-18(23)20-11-14-10-15-4-6-17(14)19(15)8-9-19/h4,6,14-15,17H,5,7-11H2,1-3H3,(H,20,23)/t14-,15-,17-/m1/s1
• InChIKey: CYVVORUDEZUXLV-BFYDXBDKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.827808
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7700131
• LogD (pH = 7.4): 1.7725015
• Log P: 1.7725333
• 摩尔折射率: 104.1072 cm^3
• 极化性: 35.13911 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.83
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5