2-(oxolan-2-ylmethyl)-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 350527
• 分子式: C23H29N3O4S
• 平均质量: 443.55906
• 单一同位素质量: 443.18787742
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCSCC2)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCSCC1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C23H29N3O4S/c27-21(25-10-13-31-14-11-25)16-6-8-24(9-7-16)19-5-1-4-18-20(19)23(29)26(22(18)28)15-17-3-2-12-30-17/h1,4-5,16-17H,2-3,6-15H2
• InChIKey: BVGPKLJXRHYYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(tetrahydro-2-furanylmethyl)-4-[4-(4-thiomorpholinylcarbonyl)-1-piperidinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5182887
• LogD (pH = 7.4): 1.5184094
• Log P: 1.5184109
• 摩尔折射率: 122.2524 cm^3
• 极化性: 45.715508 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -4.4
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4