N-cycloheptyl-3-{[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]amino}propanamide

• ChemBase编号: 647852
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: N1([C@@H]2[C@@H](NCCC(=O)NC3CCCCCC3)COC2)CCCC1
• Canonical SMILES: O=C(NC1CCCCCC1)CCN[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C18H33N3O2/c22-18(20-15-7-3-1-2-4-8-15)9-10-19-16-13-23-14-17(16)21-11-5-6-12-21/h15-17,19H,1-14H2,(H,20,22)/t16-,17-/m0/s1
• InChIKey: FIOKLQIUHHRCMD-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-3-{[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]amino}propanamide
• IUPAC传统名: N-cycloheptyl-3-{[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]amino}propanamide
• 别名: N-cycloheptyl-3-{[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 16.018898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4039128
• LogD (pH = 7.4): -0.052293573
• Log P: 1.508166
• 摩尔折射率: 91.7865 cm^3
• 极化性: 36.64871 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.84
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6