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

• ChemBase编号: 540385
• 分子式: C14H27N3O4S
• 平均质量: 333.44688
• 单一同位素质量: 333.17222736
• SMILES: S(=O)(=O)(N(CCC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCO)C)C
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H27N3O4S/c1-16(22(2,20)21)6-5-14(19)15-13-10-17(7-8-18)9-12(13)11-3-4-11/h11-13,18H,3-10H2,1-2H3,(H,15,19)/t12-,13+/m1/s1
• InChIKey: IFPPEKZNZSOBQI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-(N-methylmethanesulfonamido)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-3-(N-methylmethanesulfonamido)propanamide
• 别名: N~1~-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-N~3~-methyl-N~3~-(methylsulfonyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.155046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8970017
• LogD (pH = 7.4): -3.1692264
• Log P: -1.9322381
• 摩尔折射率: 84.005 cm^3
• 极化性: 33.801735 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.66
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7