N-(3-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)-N-methylmethanesulfonamide

• ChemBase编号: 687964
• 分子式: C16H30N4O5S
• 平均质量: 390.4982
• 单一同位素质量: 390.19369108
• SMILES: S(=O)(=O)(N(CCC(=O)N1CCC2(OC(=O)N(C2)CCN(C)C)CC1)C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)CCN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C16H30N4O5S/c1-17(2)11-12-20-13-16(25-15(20)22)6-9-19(10-7-16)14(21)5-8-18(3)26(4,23)24/h5-13H2,1-4H3
• InChIKey: YEILCGTWSBEZCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(3-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• 别名: N-(3-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl}-3-oxopropyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.9404716
• LogD (pH = 7.4): -3.1846397
• Log P: -2.0886118
• 摩尔折射率: 97.5455 cm^3
• 极化性: 38.813522 Å^3
• 极化表面积: 90.47 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: 6
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.39
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 6