1-(propan-2-yl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]piperidine-4-carboxamide

• ChemBase编号: 363742
• 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]3CNC(=O)C2CCN(CC2)C(C)C)CC1
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3)C
• InChI: InChI=1S/C19H30N2O/c1-13(2)21-9-5-14(6-10-21)18(22)20-12-15-11-16-3-4-17(15)19(16)7-8-19/h3-4,13-17H,5-12H2,1-2H3,(H,20,22)/t15-,16-,17-/m1/s1
• InChIKey: LOMISOAGXDWKED-BRWVUGGUSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]piperidine-4-carboxamide
• 别名: 1-isopropyl-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.136013
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3795213
• LogD (pH = 7.4): -0.063069336
• Log P: 1.994842
• 摩尔折射率: 91.0334 cm^3
• 极化性: 35.307995 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.16
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4