N-[(3S,4R)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 650593
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: c1(C(=O)N2C[C@@H](NS(=O)(=O)C)[C@@H](C2)CCC)c(nc2c(c1)CCC2)OC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C18H27N3O4S/c1-4-6-13-10-21(11-16(13)20-26(3,23)24)18(22)14-9-12-7-5-8-15(12)19-17(14)25-2/h9,13,16,20H,4-8,10-11H2,1-3H3/t13-,16-/m1/s1
• InChIKey: SPFHPHULPAJEOU-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-4-propylpyrrolidin-3-yl}methanesulfonamide

理论计算性质

Provided by Chembridge

• Log P: 1.83
• LOG S: -3.54
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 99.1866 cm^3
• 极化性: 38.808598 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.532982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2049828
• LogD (pH = 7.4): 1.2052281
• Log P: 1.2055179