N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-methoxypiperidine-1-sulfonamide

• ChemBase编号: 516050
• 分子式: C15H29N3O4S
• 平均质量: 347.47346
• 单一同位素质量: 347.18787742
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)CCO)N1CCC(CC1)OC
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NS(=O)(=O)N1CCC(CC1)OC
• InChI: InChI=1S/C15H29N3O4S/c1-22-13-4-6-18(7-5-13)23(20,21)16-15-11-17(8-9-19)10-14(15)12-2-3-12/h12-16,19H,2-11H2,1H3/t14-,15+/m1/s1
• InChIKey: WOPPNJFRSLXORQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-methoxypiperidine-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-4-methoxypiperidine-1-sulfonamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-4-methoxy-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 10.3137045
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6671886
• LogD (pH = 7.4): -1.9269843
• Log P: -1.3351598
• 摩尔折射率: 88.649 cm^3
• 极化性: 35.902172 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -1.69
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5