(2R,3R)-3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 537447
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(C(=O)N3CCOCC3)CC1)O)CCNCC2
• Canonical SMILES: O=C(N1CCOCC1)N1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H32N4O3/c27-20-19(17-3-1-2-4-18(17)22(20)5-7-23-8-6-22)24-9-11-25(12-10-24)21(28)26-13-15-29-16-14-26/h1-4,19-20,23,27H,5-16H2/t19-,20+/m1/s1
• InChIKey: WHNOZMMFXRIXTP-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[4-(4-morpholinylcarbonyl)-1-piperazinyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904517
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.040091
• LogD (pH = 7.4): -2.5628192
• Log P: -0.04368728
• 摩尔折射率: 111.5088 cm^3
• 极化性: 43.50925 Å^3
• 极化表面积: 68.28 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: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.43
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 1