N-{3-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-3-oxopropyl}-N-methylmethanesulfonamide

• ChemBase编号: 624181
• 分子式: C17H29N3O4S
• 平均质量: 371.49486
• 单一同位素质量: 371.18787742
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1)C)C
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H29N3O4S/c1-18(25(2,23)24)10-6-15(21)20-11-8-17(13-20)7-3-9-19(16(17)22)12-14-4-5-14/h14H,3-13H2,1-2H3
• InChIKey: BAFTXZMSTGDKOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{3-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• 别名: N-{3-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-3-oxopropyl}-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0000069
• LogD (pH = 7.4): -1.0000055
• Log P: -1.0000055
• 摩尔折射率: 94.8148 cm^3
• 极化性: 37.664257 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.43
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5