N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 774597
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1cc2c(OCCO2)cc1)C
• Canonical SMILES: CS(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H24N2O4S/c1-24(20,21)18-15-11-19(10-14(15)13-3-4-13)9-12-2-5-16-17(8-12)23-7-6-22-16/h2,5,8,13-15,18H,3-4,6-7,9-11H2,1H3/t14-,15+/m1/s1
• InChIKey: PLBJQRYSRFVQAS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.453812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5172681
• LogD (pH = 7.4): 0.17865059
• Log P: 0.640064
• 摩尔折射率: 90.8831 cm^3
• 极化性: 36.615955 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.84
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4