(3R,4S)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-4-cyclopropylpyrrolidin-3-amine

• ChemBase编号: 322332
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C17H29N3O/c18-16-11-20(10-15(16)12-4-5-12)14-6-8-19(9-7-14)17(21)13-2-1-3-13/h12-16H,1-11,18H2/t15-,16+/m1/s1
• InChIKey: ACLHQWHYLNVWLP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-4-cyclopropylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-4-cyclopropylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[1-(cyclobutylcarbonyl)-4-piperidinyl]-4-cyclopropyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.4639835
• LogD (pH = 7.4): -2.273598
• Log P: 0.5666383
• 摩尔折射率: 83.9908 cm^3
• 极化性: 33.386597 Å^3
• 极化表面积: 49.57 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: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.46
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3