8-[(2R)-2-hydroxypropanoyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 747823
• 分子式: C16H29N3O5
• 平均质量: 343.41856
• 单一同位素质量: 343.21072104
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H](O)C)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)[C@H](O)C)C
• InChI: InChI=1S/C16H29N3O5/c1-13(20)14(21)18-6-4-16(5-7-18)12-19(15(22)24-16)9-8-17(2)10-11-23-3/h13,20H,4-12H2,1-3H3/t13-/m1/s1
• InChIKey: KXWCGMCBIGKJKX-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2R)-2-hydroxypropanoyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2R)-2-hydroxypropanoyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2R)-2-hydroxypropanoyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.475113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7923472
• LogD (pH = 7.4): -2.0204535
• Log P: -1.2345157
• 摩尔折射率: 88.7845 cm^3
• 极化性: 34.779488 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.15
• LOG S: -2.03
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 7