3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(4-methyl-1H-pyrrole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 458297
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1[nH]cc(c1)C)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1[nH]cc(c1)C)C
• InChI: InChI=1S/C19H30N4O4/c1-15-12-16(20-13-15)17(24)22-6-4-19(5-7-22)14-23(18(25)27-19)9-8-21(2)10-11-26-3/h12-13,20H,4-11,14H2,1-3H3
• InChIKey: PCONDCOBQLLKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(4-methyl-1H-pyrrole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(4-methyl-1H-pyrrole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.740881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1763823
• LogD (pH = 7.4): -0.40448835
• Log P: 0.38144925
• 摩尔折射率: 102.9364 cm^3
• 极化性: 39.289036 Å^3
• 极化表面积: 78.11 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: 5
• 质子供体: 1
• Log P: -1.37
• LOG S: -2.1
• 极化表面积: 78.11 Å^2
• 可自由旋转的化学键: 7