(3R,4S)-4-cyclopropyl-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 501542
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)c2cc(c3cc(OC)ccc3)ccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C21H24N2O2/c1-25-18-7-3-5-16(11-18)15-4-2-6-17(10-15)21(24)23-12-19(14-8-9-14)20(22)13-23/h2-7,10-11,14,19-20H,8-9,12-13,22H2,1H3/t19-,20+/m1/s1
• InChIKey: ZBCQATYWLQDBSB-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(3'-methoxybiphenyl-3-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3197785
• LogD (pH = 7.4): 0.6847193
• Log P: 2.659196
• 摩尔折射率: 98.8094 cm^3
• 极化性: 39.61634 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.4
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4