N-[(3R,4S)-4-cyclopropyl-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-2-(2-oxoazepan-1-yl)acetamide

• ChemBase编号: 479993
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CN2C(=O)CCCCC2)C1)C1CC1)Cc1occc1
• Canonical SMILES: O=C(CN1CCCCCC1=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccco1
• InChI: InChI=1S/C20H29N3O3/c24-19(14-23-9-3-1-2-6-20(23)25)21-18-13-22(11-16-5-4-10-26-16)12-17(18)15-7-8-15/h4-5,10,15,17-18H,1-3,6-9,11-14H2,(H,21,24)/t17-,18+/m1/s1
• InChIKey: SLYGARZCRLPDEM-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-2-(2-oxoazepan-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-2-(2-oxoazepan-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-furylmethyl)-3-pyrrolidinyl]-2-(2-oxo-1-azepanyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.068632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.733273
• LogD (pH = 7.4): 0.040680144
• Log P: 0.9266724
• 摩尔折射率: 98.5131 cm^3
• 极化性: 38.428616 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 1.31
• LOG S: -2.94
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6