N-[(3R,4S)-4-cyclopropyl-1-[2-(methylcarbamoyl)ethyl]pyrrolidin-3-yl]-4-(methoxymethyl)benzamide

• ChemBase编号: 602354
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@H]1([C@@H](C2CC2)CN(C1)CCC(=O)NC)NC(=O)c1ccc(cc1)COC
• Canonical SMILES: COCc1ccc(cc1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCC(=O)NC
• InChI: InChI=1S/C20H29N3O3/c1-21-19(24)9-10-23-11-17(15-7-8-15)18(12-23)22-20(25)16-5-3-14(4-6-16)13-26-2/h3-6,15,17-18H,7-13H2,1-2H3,(H,21,24)(H,22,25)/t17-,18+/m1/s1
• InChIKey: UDGXQKYGTFRBHO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[2-(methylcarbamoyl)ethyl]pyrrolidin-3-yl]-4-(methoxymethyl)benzamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[2-(methylcarbamoyl)ethyl]pyrrolidin-3-yl]-4-(methoxymethyl)benzamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(methylamino)-3-oxopropyl]-3-pyrrolidinyl}-4-(methoxymethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.905669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4092495
• LogD (pH = 7.4): -0.79596853
• Log P: 0.7691002
• 摩尔折射率: 101.4526 cm^3
• 极化性: 39.06931 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.22
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8