8-(3,5-difluoropyridine-2-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 635596
• 分子式: C19H26F2N4O4
• 平均质量: 412.4309464
• 单一同位素质量: 412.19221177
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN(CCOC)C)CC2)ncc(cc1F)F
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ncc(cc1F)F)C
• InChI: InChI=1S/C19H26F2N4O4/c1-23(9-10-28-2)7-8-25-13-19(29-18(25)27)3-5-24(6-4-19)17(26)16-15(21)11-14(20)12-22-16/h11-12H,3-10,13H2,1-2H3
• InChIKey: NFGLYZQRNYCNHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,5-difluoropyridine-2-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3,5-difluoropyridine-2-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3,5-difluoropyridin-2-yl)carbonyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-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: 0
• LogD (pH = 5.5): -2.236107
• LogD (pH = 7.4): -0.4642132
• Log P: 0.32172439
• 摩尔折射率: 101.1628 cm^3
• 极化性: 38.434307 Å^3
• 极化表面积: 75.21 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: 0
• Log P: -1.01
• LOG S: -2.65
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7