N-[(5-{[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide

• ChemBase编号: 822661
• 分子式: C17H31N3O3S
• 平均质量: 357.51134
• 单一同位素质量: 357.20861287
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1C[C@@H]([C@H](C1)N(C)C)C(C)C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N(C)C)Cc1ccc(o1)CN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C17H31N3O3S/c1-13(2)16-11-20(12-17(16)18(3)4)10-15-8-7-14(23-15)9-19(5)24(6,21)22/h7-8,13,16-17H,9-12H2,1-6H3/t16-,17+/m1/s1
• InChIKey: FWRSKLOTILVJJN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[(5-{[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• 别名: N-[(5-{[(3R*,4S*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0342886
• LogD (pH = 7.4): -1.6906322
• Log P: 0.73597795
• 摩尔折射率: 97.4357 cm^3
• 极化性: 38.769154 Å^3
• 极化表面积: 57.0 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: 0
• Log P: 1.37
• LOG S: -1.97
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6