(3R,4S)-1-[(4-methoxypiperidin-1-yl)sulfonyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 611404
• 分子式: C15H31N3O3S
• 平均质量: 333.48994
• 单一同位素质量: 333.20861287
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)C(C)C)N(C)C)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C15H31N3O3S/c1-12(2)14-10-18(11-15(14)16(3)4)22(19,20)17-8-6-13(21-5)7-9-17/h12-15H,6-11H2,1-5H3/t14-,15+/m1/s1
• InChIKey: KGFZAFBIXRCJRF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(4-methoxypiperidin-1-yl)sulfonyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-isopropyl-1-(4-methoxypiperidin-1-ylsulfonyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-4-isopropyl-1-[(4-methoxy-1-piperidinyl)sulfonyl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6550493
• LogD (pH = 7.4): -0.88222325
• Log P: 0.04234415
• 摩尔折射率: 89.0556 cm^3
• 极化性: 35.971165 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: -0.16
• LOG S: -1.8
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3