8-[3-amino-3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 794495
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CC(c1cc(c(cc1)OC)OC)N)CC2)C
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)N1CCC2(CC1)OC(=O)N(C2)C)N
• InChI: InChI=1S/C19H27N3O5/c1-21-12-19(27-18(21)24)6-8-22(9-7-19)17(23)11-14(20)13-4-5-15(25-2)16(10-13)26-3/h4-5,10,14H,6-9,11-12,20H2,1-3H3
• InChIKey: CDQRKKFKMNFQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-amino-3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-amino-3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[3-amino-3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.938009
• LogD (pH = 7.4): -1.3911575
• Log P: -0.17592028
• 摩尔折射率: 98.7941 cm^3
• 极化性: 38.8478 Å^3
• 极化表面积: 94.33 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: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.81
• 极化表面积: 94.33 Å^2
• 可自由旋转的化学键: 5