3-(2,3-dihydro-1H-isoindol-2-yl)-1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}propan-1-one

• ChemBase编号: 703528
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CCN2Cc3c(C2)cccc3)CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(N1CCOC2(C1)CNCCOC2)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H27N3O3/c23-18(5-7-21-11-16-3-1-2-4-17(16)12-21)22-8-10-25-19(14-22)13-20-6-9-24-15-19/h1-4,20H,5-15H2
• InChIKey: YDFNLANOLAQKCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-isoindol-2-yl)-1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}propan-1-one
• IUPAC传统名: 3-(1,3-dihydroisoindol-2-yl)-1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}propan-1-one
• 别名: 4-[3-(1,3-dihydro-2H-isoindol-2-yl)propanoyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.2480397
• LogD (pH = 7.4): -1.9979496
• Log P: 0.20340692
• 摩尔折射率: 95.9881 cm^3
• 极化性: 37.723656 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.65
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3