(3R,4S)-4-cyclopropyl-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-amine

• ChemBase编号: 531932
• 分子式: C19H29N3
• 平均质量: 299.45366
• 单一同位素质量: 299.23614794
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H29N3/c1-14-4-2-3-5-19(14)21-10-8-16(9-11-21)22-12-17(15-6-7-15)18(20)13-22/h2-5,15-18H,6-13,20H2,1H3/t17-,18+/m1/s1
• InChIKey: SVMAZJRJXHOCRC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[1-(2-methylphenyl)piperidin-4-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[1-(2-methylphenyl)-4-piperidinyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.677489
• LogD (pH = 7.4): -0.5468855
• Log P: 2.5199206
• 摩尔折射率: 93.2591 cm^3
• 极化性: 36.23687 Å^3
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.84
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 3