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

• ChemBase编号: 843101
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CC2CCC2)C1)C(C)C)Cc1ncccc1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)Cc1ccccn1)CC1CCC1
• InChI: InChI=1S/C19H29N3O/c1-14(2)17-12-22(11-16-8-3-4-9-20-16)13-18(17)21-19(23)10-15-6-5-7-15/h3-4,8-9,14-15,17-18H,5-7,10-13H2,1-2H3,(H,21,23)/t17-,18+/m1/s1
• InChIKey: RYMBLYGXYINQLJ-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.697233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35147288
• LogD (pH = 7.4): 2.0005941
• Log P: 2.3723843
• 摩尔折射率: 92.0231 cm^3
• 极化性: 36.491135 Å^3
• 极化表面积: 45.23 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: 1.98
• LOG S: -1.89
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6