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

• ChemBase编号: 528062
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CC2CCC2)C1)C1CC1)Cc1occc1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccco1)CC1CCC1
• InChI: InChI=1S/C18H26N2O2/c21-18(9-13-3-1-4-13)19-17-12-20(10-15-5-2-8-22-15)11-16(17)14-6-7-14/h2,5,8,13-14,16-17H,1,3-4,6-7,9-12H2,(H,19,21)/t16-,17+/m1/s1
• InChIKey: VNZWGWZASKTBLC-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.378341
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5759509
• LogD (pH = 7.4): 1.1974968
• Log P: 2.1051056
• 摩尔折射率: 85.2909 cm^3
• 极化性: 33.519615 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.22
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6