N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3-methanesulfonamidopropanamide

• ChemBase编号: 612046
• 分子式: C16H29N3O4S
• 平均质量: 359.48416
• 单一同位素质量: 359.18787742
• SMILES: S(=O)(=O)(NCCC(=O)N[C@@H]1[C@H](CN(C1)C1CCOCC1)C1CC1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1)CCNS(=O)(=O)C
• InChI: InChI=1S/C16H29N3O4S/c1-24(21,22)17-7-4-16(20)18-15-11-19(10-14(15)12-2-3-12)13-5-8-23-9-6-13/h12-15,17H,2-11H2,1H3,(H,18,20)/t14-,15+/m1/s1
• InChIKey: VHSDWSFISQBJAQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3-methanesulfonamidopropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3-methanesulfonamidopropanamide
• 别名: N~1~-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-N~3~-(methylsulfonyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 11.229888
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.907453
• LogD (pH = 7.4): -3.6815658
• Log P: -1.6710191
• 摩尔折射率: 91.2915 cm^3
• 极化性: 36.817608 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.68
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6