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

• ChemBase编号: 706343
• 分子式: C16H29N3O4S
• 平均质量: 359.48416
• 单一同位素质量: 359.18787742
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)C1CCOCC1)C1CC1)N1CCOCC1
• Canonical SMILES: O=S(=O)(N1CCOCC1)N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1
• InChI: InChI=1S/C16H29N3O4S/c20-24(21,19-5-9-23-10-6-19)17-16-12-18(11-15(16)13-1-2-13)14-3-7-22-8-4-14/h13-17H,1-12H2/t15-,16+/m1/s1
• InChIKey: SJWCVBSQYLXZRS-CVEARBPZSA-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]morpholine-4-sulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine-4-sulfonamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-4-morpholinesulfonamide

理论计算性质

JChem

• Acid pKa: 10.349162
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9698808
• LogD (pH = 7.4): -2.3090987
• Log P: -1.1070971
• 摩尔折射率: 91.4312 cm^3
• 极化性: 37.0882 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.64
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3