N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-3-methoxy-4-methylbenzamide

• ChemBase编号: 749253
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2cc(c(cc2)C)OC)C1)C1CC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccc(c(c1)OC)C
• InChI: InChI=1S/C19H27N3O3/c1-12-4-5-14(8-17(12)25-3)19(24)21-16-10-22(11-18(23)20-2)9-15(16)13-6-7-13/h4-5,8,13,15-16H,6-7,9-11H2,1-3H3,(H,20,23)(H,21,24)/t15-,16+/m1/s1
• InChIKey: FRJJQODDHRVESZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-3-methoxy-4-methylbenzamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-3-methoxy-4-methylbenzamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}-3-methoxy-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.820322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7465377
• LogD (pH = 7.4): 0.77598107
• Log P: 1.0120609
• 摩尔折射率: 96.6905 cm^3
• 极化性: 37.14595 Å^3
• 极化表面积: 70.67 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: 1.34
• LOG S: -2.86
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6