3-methyl-8-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 829204
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c12c(c(C(=O)N3CCC4(OC(=O)N(C4)C)CC3)c3c(n1)CCC3)c(no2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1c2CCCc2nc2c1c(C)no2
• InChI: InChI=1S/C19H22N4O4/c1-11-14-15(12-4-3-5-13(12)20-16(14)27-21-11)17(24)23-8-6-19(7-9-23)10-22(2)18(25)26-19/h3-10H2,1-2H3
• InChIKey: PRUCPQGSLMDYGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[(3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridin-4-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44265655
• LogD (pH = 7.4): 0.4426582
• Log P: 0.4426582
• 摩尔折射率: 96.8106 cm^3
• 极化性: 36.779045 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.36
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 1